2-[(3-methoxyphenyl)amino]-N-(oxan-4-ylmethyl)butanamide

• ChemBase编号: 704238
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(NCC1CCOCC1)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCC1CCOCC1)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H26N2O3/c1-3-16(19-14-5-4-6-15(11-14)21-2)17(20)18-12-13-7-9-22-10-8-13/h4-6,11,13,16,19H,3,7-10,12H2,1-2H3,(H,18,20)
• InChIKey: UALQFUWUBXIXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-(oxan-4-ylmethyl)butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-(oxan-4-ylmethyl)butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-(tetrahydro-2H-pyran-4-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.565982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6960347
• LogD (pH = 7.4): 1.6961416
• Log P: 1.6961429
• 摩尔折射率: 87.8299 cm^3
• 极化性: 33.57619 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.91
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7